tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide

C24H37ClN2O3 — CID 142950902

IUPACtert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide
SMILESCC(=O)NC(C)C.Cc1cc2c(cc1Cl)C1(CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26ClNO2.C5H11NO/c1-13-11-14-5-6-19(15(14)12-16(13)20)7-9-21(10-8-19)17(22)23-18(2,3)4;1-4(2)6-5(3)7/h11-12H,5-10H2,1-4H3;4H,1-3H3,(H,6,7)
InChIKeyYQJFUBOMXVZNIY-UHFFFAOYSA-N
MW437.02 g/mol
LogP5.39
Rot. Bonds1

About tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide

tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide (PubChem CID 142950902) has the molecular formula C24H37ClN2O3 and a molecular weight of 437.02 g/mol. Its IUPAC name is tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide.

Molecular Properties

Compound Nametert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide
PubChem CID142950902
Molecular FormulaC24H37ClN2O3
Molecular Weight437.02 g/mol
Exact Mass436.25
IUPAC Nametert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide
SMILESCC(=O)NC(C)C.Cc1cc2c(cc1Cl)C1(CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26ClNO2.C5H11NO/c1-13-11-14-5-6-19(15(14)12-16(13)20)7-9-21(10-8-19)17(22)23-18(2,3)4;1-4(2)6-5(3)7/h11-12H,5-10H2,1-4H3;4H,1-3H3,(H,6,7)
InChIKeyYQJFUBOMXVZNIY-UHFFFAOYSA-N
XLogP5.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.02
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 1-(1-acetamidoethenyl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 89128244
tert-butyl 5-chloro-1-(hydroxymethyl)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 143445770
tert-butyl (3E)-6-chloro-3-(1-cyanoethylidene)-5-methylspiro[2H-indene-1,4'-piperidine]-1'-carboxylate
CID 58026249
bis(tert-butyl 1-(2-acetamidopropan-2-yl)-5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate);bis(N-[2-(5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)propan-2-yl]acetamide);dihydrochloride
CID 159483122
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
5,6-dichloro-1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,3-dihydroindene-1-carboxylate
CID 23147783
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
tert-butyl spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;N-(2-methoxyethyl)acetamide
CID 143786118
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 9-methyl-11-oxo-3-azaspiro[5.5]undec-9-ene-3-carboxylate
CID 177462092
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl (1S)-5-chloro-1-(2-cyanopropan-2-yl)-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]-1'-carboxylate
CID 58026194

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide?
The IUPAC name of tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide (CID 142950902) is tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide.
What is the SMILES notation for tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide?
The canonical SMILES for tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide is CC(=O)NC(C)C.Cc1cc2c(cc1Cl)C1(CC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide?
The InChIKey is YQJFUBOMXVZNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO2.C5H11NO/c1-13-11-14-5-6-19(15(14)12-16(13)20)7-9-21(10-8-19)17(22)23-18(2,3)4;1-4(2)6-5(3)7/h11-12H,5-10H2,1-4H3;4H,1-3H3,(H,6,7).
What are the key properties of tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide?
tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide has a molecular weight of 437.02 g/mol, XLogP of 5.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-propan-2-ylacetamide is sourced from PubChem (CID 142950902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).